Chemical : (1,1,2-Trimethoxypropan-2-yl)benzene
Casrn : 62134-82-1 |
MolName : (1,1,2-Trimethoxypropan-2-yl)benzene |
MolecularFormula : C12H18O3 |
Smiles : CC(C(OC)OC)(c1ccccc1)OC |
InChI : InChI=1S/C12H18O3/c1-12(15-4,11(13-2)14-3)10-8-6-5-7-9-10/h5-9,11H,1-4H3/t12-/m1/s1 |
InChIK : NUCZXZBYACHCFE-GFCCVEGCSA-N |
CanonicalSyTyLFy : 2c952049040c8764 |
TotalMolweight : 210.272 |
Molweight : 210.272 |
MonoisotopicMass : 210.125595 |
CLogP : 1.5848 |
CLogS : -1.676 |
H Acceptors : 3 |
TotalSurfaceArea : 175.21 |
Relative PSA : 0.17122 |
PolarSurfaceArea : 27.69 |
Druglikeness : -8.5336 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.60613 |
Molecular Complexity : 0.59413 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |